Single crystal neutron diffraction refinement of bullvalene at 110 K
A low-temperature neutron diffraction refinement of the crystal structure of bullvalene, C/sub 10/H/sub 10/, tricyclo(3.3.2.0/sup 2.8/)deca-2,5,8-triene, shows that the molecule is distorted only very slightly from the C/sub 3 upsilon/ symmetry expected for the isolated molecule, although the crysta...
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| Veröffentlicht in: | J. Am. Chem. Soc.; (United States) 1986-11, Vol.108 (24), p.7825-7827 |
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| container_title | J. Am. Chem. Soc.; (United States) |
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| creator | Luger, P Buschmann, J McMullan, R. K Ruble, J. R Matias, P Jeffrey, G. A |
| description | A low-temperature neutron diffraction refinement of the crystal structure of bullvalene, C/sub 10/H/sub 10/, tricyclo(3.3.2.0/sup 2.8/)deca-2,5,8-triene, shows that the molecule is distorted only very slightly from the C/sub 3 upsilon/ symmetry expected for the isolated molecule, although the crystal structure symmetry is monoclinic. There is a small but significant difference between the shortest and longest of the C-C bonds in the cyclopropane ring, which are 1.536 (1), 1.533 (1), and 1.530 (1) A. The three ethylenic wings of the molecule are virtually identical, except for small differences in planarity and C-C-H angles. One wing is exactly planar within 0.002 (3) A. In the other two, one of the hydrogen atoms in each is significantly displaced from the plane by 0.027 (3) and 0.023 (3) A. The mean bond lengths in the ethylenic wings are C/sub ring/-C, 1.4727 (7) A; C=C, 1.3423 (7) A; =C-C, 1.5163 (7) A. The C-H bond lengths range from 1.086 (2) to 1.092 (2) A. The thermal motion analysis gives an unusually good fit to the rigid-body model. Corrections for harmonic thermal motion lengthened all C-C and C=C bonds uniformly by 0.003 A. For the C-H bonds, the harmonic riding motion and anharmonicity corrections almost cancel, so that the thermally corrected bond lengths differ from those measured by +/- 0.001 A. |
| doi_str_mv | 10.1021/ja00284a055 |
| format | Article |
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K ; Ruble, J. R ; Matias, P ; Jeffrey, G. A</creator><creatorcontrib>Luger, P ; Buschmann, J ; McMullan, R. K ; Ruble, J. R ; Matias, P ; Jeffrey, G. A ; Freie Universitaet Berlin, West Germany</creatorcontrib><description>A low-temperature neutron diffraction refinement of the crystal structure of bullvalene, C/sub 10/H/sub 10/, tricyclo(3.3.2.0/sup 2.8/)deca-2,5,8-triene, shows that the molecule is distorted only very slightly from the C/sub 3 upsilon/ symmetry expected for the isolated molecule, although the crystal structure symmetry is monoclinic. There is a small but significant difference between the shortest and longest of the C-C bonds in the cyclopropane ring, which are 1.536 (1), 1.533 (1), and 1.530 (1) A. The three ethylenic wings of the molecule are virtually identical, except for small differences in planarity and C-C-H angles. One wing is exactly planar within 0.002 (3) A. In the other two, one of the hydrogen atoms in each is significantly displaced from the plane by 0.027 (3) and 0.023 (3) A. The mean bond lengths in the ethylenic wings are C/sub ring/-C, 1.4727 (7) A; C=C, 1.3423 (7) A; =C-C, 1.5163 (7) A. The C-H bond lengths range from 1.086 (2) to 1.092 (2) A. The thermal motion analysis gives an unusually good fit to the rigid-body model. Corrections for harmonic thermal motion lengthened all C-C and C=C bonds uniformly by 0.003 A. For the C-H bonds, the harmonic riding motion and anharmonicity corrections almost cancel, so that the thermally corrected bond lengths differ from those measured by +/- 0.001 A.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja00284a055</identifier><identifier>PMID: 22283293</identifier><identifier>CODEN: JACSAT</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>400201 - Chemical & Physicochemical Properties ; Aliphatic, non-condensed and condensed benzenic, and alicyclic compounds ; ALKENES ; BOND ANGLE ; BOND LENGTHS ; CHEMICAL BONDS ; COHERENT SCATTERING ; Condensed matter: structure, mechanical and thermal properties ; CRYSTAL STRUCTURE ; CYCLOALKENES ; DATA ; DIFFRACTION ; DIMENSIONS ; Exact sciences and technology ; EXPERIMENTAL DATA ; HYDROCARBONS ; INFORMATION ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; LENGTH ; LOW TEMPERATURE ; NEUTRON DIFFRACTION ; NUMERICAL DATA ; ORGANIC COMPOUNDS ; Physics ; SCATTERING ; Structure of solids and liquids; crystallography ; Structure of specific crystalline solids</subject><ispartof>J. 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K</creatorcontrib><creatorcontrib>Ruble, J. R</creatorcontrib><creatorcontrib>Matias, P</creatorcontrib><creatorcontrib>Jeffrey, G. A</creatorcontrib><creatorcontrib>Freie Universitaet Berlin, West Germany</creatorcontrib><title>Single crystal neutron diffraction refinement of bullvalene at 110 K</title><title>J. Am. Chem. Soc.; (United States)</title><addtitle>J. Am. Chem. Soc</addtitle><description>A low-temperature neutron diffraction refinement of the crystal structure of bullvalene, C/sub 10/H/sub 10/, tricyclo(3.3.2.0/sup 2.8/)deca-2,5,8-triene, shows that the molecule is distorted only very slightly from the C/sub 3 upsilon/ symmetry expected for the isolated molecule, although the crystal structure symmetry is monoclinic. There is a small but significant difference between the shortest and longest of the C-C bonds in the cyclopropane ring, which are 1.536 (1), 1.533 (1), and 1.530 (1) A. The three ethylenic wings of the molecule are virtually identical, except for small differences in planarity and C-C-H angles. One wing is exactly planar within 0.002 (3) A. In the other two, one of the hydrogen atoms in each is significantly displaced from the plane by 0.027 (3) and 0.023 (3) A. The mean bond lengths in the ethylenic wings are C/sub ring/-C, 1.4727 (7) A; C=C, 1.3423 (7) A; =C-C, 1.5163 (7) A. The C-H bond lengths range from 1.086 (2) to 1.092 (2) A. The thermal motion analysis gives an unusually good fit to the rigid-body model. Corrections for harmonic thermal motion lengthened all C-C and C=C bonds uniformly by 0.003 A. For the C-H bonds, the harmonic riding motion and anharmonicity corrections almost cancel, so that the thermally corrected bond lengths differ from those measured by +/- 0.001 A.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>Aliphatic, non-condensed and condensed benzenic, and alicyclic compounds</subject><subject>ALKENES</subject><subject>BOND ANGLE</subject><subject>BOND LENGTHS</subject><subject>CHEMICAL BONDS</subject><subject>COHERENT SCATTERING</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>CRYSTAL STRUCTURE</subject><subject>CYCLOALKENES</subject><subject>DATA</subject><subject>DIFFRACTION</subject><subject>DIMENSIONS</subject><subject>Exact sciences and technology</subject><subject>EXPERIMENTAL DATA</subject><subject>HYDROCARBONS</subject><subject>INFORMATION</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>LENGTH</subject><subject>LOW TEMPERATURE</subject><subject>NEUTRON DIFFRACTION</subject><subject>NUMERICAL DATA</subject><subject>ORGANIC COMPOUNDS</subject><subject>Physics</subject><subject>SCATTERING</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Structure of specific crystalline solids</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1986</creationdate><recordtype>article</recordtype><recordid>eNptkE1v1DAQhq0K1G5LT9xRhCr1gAIeO06cY1U-iqiAfl16sRxnDF68Tms7iP57XO2ycOA0M5pHo3kfQp4DfQ2UwZulppTJRlMhdsgCBKO1ANY-IQtaFnUnW75H9lNalrFhEnbJHmNMctbzBXl75cI3j5WJDylrXwWcc5xCNTprozbZlT6idQFXGHI12WqYvf-pPQasdK4AaPXpGXlqtU94uKkH5Ob9u-vTs_r8y4ePpyfntW6gybWVYy9wQNMN5fF-AD1wA9hZywSAHi1yakeGnRmsRWGQip5yaxuAdmhB8gPycn13StmpZFxG891MIaDJqoOOcmgKdLyG7uJ0P2PKauWSQe91wGlOqgfZc8YaKOSrNWnilFJJqe6iW-n4oICqR7XqH7WFfrG5Ow8rHLfsH5cFONoAOhnti75gXNpykrWcy8cQ9RpzKeOv7VrHH6rteCfU9dcrddv2ZxeX7LO6_ZtHm6SW0xxDUfzfD38D6sWbPA</recordid><startdate>19861101</startdate><enddate>19861101</enddate><creator>Luger, P</creator><creator>Buschmann, J</creator><creator>McMullan, R. K</creator><creator>Ruble, J. R</creator><creator>Matias, P</creator><creator>Jeffrey, G. A</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>19861101</creationdate><title>Single crystal neutron diffraction refinement of bullvalene at 110 K</title><author>Luger, P ; Buschmann, J ; McMullan, R. K ; Ruble, J. R ; Matias, P ; Jeffrey, G. A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a414t-f8d95ebec7b1029b1ab3c1e7ff2511adfe30fd2e7cbffe5ce05903ff4116b6183</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1986</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>Aliphatic, non-condensed and condensed benzenic, and alicyclic compounds</topic><topic>ALKENES</topic><topic>BOND ANGLE</topic><topic>BOND LENGTHS</topic><topic>CHEMICAL BONDS</topic><topic>COHERENT SCATTERING</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>CRYSTAL STRUCTURE</topic><topic>CYCLOALKENES</topic><topic>DATA</topic><topic>DIFFRACTION</topic><topic>DIMENSIONS</topic><topic>Exact sciences and technology</topic><topic>EXPERIMENTAL DATA</topic><topic>HYDROCARBONS</topic><topic>INFORMATION</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>LENGTH</topic><topic>LOW TEMPERATURE</topic><topic>NEUTRON DIFFRACTION</topic><topic>NUMERICAL DATA</topic><topic>ORGANIC COMPOUNDS</topic><topic>Physics</topic><topic>SCATTERING</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Structure of specific crystalline solids</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Luger, P</creatorcontrib><creatorcontrib>Buschmann, J</creatorcontrib><creatorcontrib>McMullan, R. K</creatorcontrib><creatorcontrib>Ruble, J. R</creatorcontrib><creatorcontrib>Matias, P</creatorcontrib><creatorcontrib>Jeffrey, G. A</creatorcontrib><creatorcontrib>Freie Universitaet Berlin, West Germany</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>J. Am. Chem. Soc.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Luger, P</au><au>Buschmann, J</au><au>McMullan, R. K</au><au>Ruble, J. R</au><au>Matias, P</au><au>Jeffrey, G. A</au><aucorp>Freie Universitaet Berlin, West Germany</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Single crystal neutron diffraction refinement of bullvalene at 110 K</atitle><jtitle>J. Am. Chem. Soc.; (United States)</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>1986-11-01</date><risdate>1986</risdate><volume>108</volume><issue>24</issue><spage>7825</spage><epage>7827</epage><pages>7825-7827</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>A low-temperature neutron diffraction refinement of the crystal structure of bullvalene, C/sub 10/H/sub 10/, tricyclo(3.3.2.0/sup 2.8/)deca-2,5,8-triene, shows that the molecule is distorted only very slightly from the C/sub 3 upsilon/ symmetry expected for the isolated molecule, although the crystal structure symmetry is monoclinic. There is a small but significant difference between the shortest and longest of the C-C bonds in the cyclopropane ring, which are 1.536 (1), 1.533 (1), and 1.530 (1) A. The three ethylenic wings of the molecule are virtually identical, except for small differences in planarity and C-C-H angles. One wing is exactly planar within 0.002 (3) A. In the other two, one of the hydrogen atoms in each is significantly displaced from the plane by 0.027 (3) and 0.023 (3) A. The mean bond lengths in the ethylenic wings are C/sub ring/-C, 1.4727 (7) A; C=C, 1.3423 (7) A; =C-C, 1.5163 (7) A. The C-H bond lengths range from 1.086 (2) to 1.092 (2) A. The thermal motion analysis gives an unusually good fit to the rigid-body model. Corrections for harmonic thermal motion lengthened all C-C and C=C bonds uniformly by 0.003 A. For the C-H bonds, the harmonic riding motion and anharmonicity corrections almost cancel, so that the thermally corrected bond lengths differ from those measured by +/- 0.001 A.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>22283293</pmid><doi>10.1021/ja00284a055</doi><tpages>3</tpages></addata></record> |
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| subjects | 400201 - Chemical & Physicochemical Properties Aliphatic, non-condensed and condensed benzenic, and alicyclic compounds ALKENES BOND ANGLE BOND LENGTHS CHEMICAL BONDS COHERENT SCATTERING Condensed matter: structure, mechanical and thermal properties CRYSTAL STRUCTURE CYCLOALKENES DATA DIFFRACTION DIMENSIONS Exact sciences and technology EXPERIMENTAL DATA HYDROCARBONS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LENGTH LOW TEMPERATURE NEUTRON DIFFRACTION NUMERICAL DATA ORGANIC COMPOUNDS Physics SCATTERING Structure of solids and liquids crystallography Structure of specific crystalline solids |
| title | Single crystal neutron diffraction refinement of bullvalene at 110 K |
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